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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8788 -4.1197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 10.8788 -4.9447 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 9.4499 -4.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7353 -3.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7353 -2.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4494 -2.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0211 -4.1204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.0211 -4.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.7356 -5.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 9.4499 -4.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 7.3067 -5.3581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7194 -6.0725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.8940 -4.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.5923 -5.7708 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 3 4 2 0 0 0 0\n 5 3 1 0 0 0 0\n 6 5 2 0 0 0 0\n 6 7 1 0 0 0 0\n 5 8 1 0 0 0 0\n 9 8 1 0 0 0 0\n 10 9 1 0 0 0 0\n 3 11 1 0 0 0 0\n 11 10 2 0 0 0 0\n 9 12 2 0 0 0 0\n 12 13 1 0 0 0 0\n 13 14 2 0 0 0 0\n 8 15 2 0 0 0 0\n 14 15 1 0 0 0 0\n 13 16 1 0 0 0 0\n 16 17 2 0 0 0 0\n 16 18 2 0 0 0 0\n 16 19 1 0 0 0 0\n 39 40 2 0 0 0 0\n 41 39 1 0 0 0 0\n 39 47 1 0 0 0 0\n 42 41 2 0 0 0 0\n 41 44 1 0 0 0 0\n 42 43 1 0 0 0 0\n 45 44 1 0 0 0 0\n 44 51 2 0 0 0 0\n 46 45 1 0 0 0 0\n 45 48 2 0 0 0 0\n 47 46 2 0 0 0 0\n 48 49 1 0 0 0 0\n 49 50 2 0 0 0 0\n 49 52 1 0 0 0 0\n 50 51 1 0 0 0 0\n 52 53 2 0 0 0 0\n 52 54 2 0 0 0 0\n 52 55 1 0 0 0 0\n 22 23 2 0 0 0 0\n 24 22 1 0 0 0 0\n 22 30 1 0 0 0 0\n 25 24 2 0 0 0 0\n 24 27 1 0 0 0 0\n 25 26 1 0 0 0 0\n 28 27 1 0 0 0 0\n 27 34 2 0 0 0 0\n 29 28 1 0 0 0 0\n 28 31 2 0 0 0 0\n 30 29 2 0 0 0 0\n 31 32 1 0 0 0 0\n 32 33 2 0 0 0 0\n 32 35 1 0 0 0 0\n 33 34 1 0 0 0 0\n 35 36 2 0 0 0 0\n 35 37 2 0 0 0 0\n 35 38 1 0 0 0 0\nM CHG 8 1 3 2 1 7 -1 19 -1 20 1 21 1 26 -1 38 -1\nM CHG 2 43 -1 55 -1\nM STY 2 1 MUL 2 MUL\nM SCN 1 1 HT \nM SAL 1 3 2 20 21\nM SPA 1 1 2\nM SDI 1 4 3.7281 -4.4205 3.7281 -3.5805\nM SDI 1 4 4.5681 -3.5805 4.5681 -4.4205\nM SMT 1 3\nM SCN 1 2 HT \nM SAL 2 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SAL 2 15 18 19 22 23 24 25 26 27 28 29 30 31 32 33 34\nM SAL 2 15 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49\nM SAL 2 6 50 51 52 53 54 55\nM SPA 2 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17\nM SPA 2 2 18 19\nM SDI 2 4 6.1723 -6.4925 6.1723 -2.0497\nM SDI 2 4 11.2988 -2.0497 11.2988 -6.4925\nM SMT 2 3\nM END", "smiles": "C1=CC(=O)/C(=N/[O-])/c2ccc(cc12)S(=O)(=O)[O-].C1=CC(=O)/C(=N/[O-])/c2ccc(cc12)S(=O)(=O)[O-].C1=CC(=O)/C(=N/[O-])/c2ccc(cc12)S(=O)(=O)[O-].[Fe+3].[Na+].[Na+].[Na+]", "formula": "3C10H5NO5S.Fe.3Na", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "ACHIRAL", "defined_stereo": 0, "ez_centers": 3, "molecular_weight": "878.4651", "optical_activity": "NONE", "references": [ "4cd67c74-3fdf-40e6-8c0c-c7c8fc56bfc7", "99102108-d998-4dae-a968-4727121b7ec7" ], "stereo_centers": 0 }, "unii": "W60I5H3VMQ" } ] }